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A project FireballTG is a branch version of a simulation package Fireball.FireballTG provides several differences with respect to the original Fireball code.

New Features

- New input file format FireballTG File Formats

- New internal loop structure decoupling individual tasks

- Electron transport calculation based on Green's function method

- Calculate RSED (Real-Space Electron Density)

- KS (Kohn-Sham) scheme (forces not yet implemented)

- TDSE (Time Dependent Schrodinger Equation) scheme (Ehrenfest & Surface hopping dynamics)

- New charge projection (NBA - Natural Bond Analysis)

intro.txt · Last modified: 2011/02/18 13:13 (external edit)